2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzothiazole

• ChemBase编号: 670145
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc2c(s1)cccc2)C1CN(c2cc(ncn2)COC)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H20N4OS/c1-23-11-14-9-17(20-12-19-14)22-8-4-5-13(10-22)18-21-15-6-2-3-7-16(15)24-18/h2-3,6-7,9,12-13H,4-5,8,10-11H2,1H3
• InChIKey: ZORJXUAAWOVZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzothiazole
• 别名: 2-{1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3853254
• LogD (pH = 7.4): 3.398219
• Log P: 3.3983858
• 摩尔折射率: 95.6629 cm^3
• 极化性: 37.326134 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4